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141846-57-3 molecular structure
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[(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

ChemBase ID: 165909
Molecular Formular: C21H21ClO5
Molecular Mass: 388.84144
Monoisotopic Mass: 388.10775145
SMILES and InChIs

SMILES:
C1C([C@@H](O[C@H]1Cl)COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C(=O)OC[C@@H]1O[C@H](CC1OC(=O)c1ccc(cc1)C)Cl
InChI:
InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17?,18-,19+/m0/s1
InChIKey:
FJHSYOMVMMNQJQ-JLMCIHFGSA-N

Cite this record

CBID:165909 http://www.chembase.cn/molecule-165909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
IUPAC Traditional name
[(2S,5S)-5-chloro-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
Synonyms
2-Deoxy-α-L-erythro-pentofuranosyl Chloride 3,5-Bis(4-methylbenzoate)
1-Chloro-2-deoxy-3,5-di-O-toluoyl-L-ribose
Chloro-3,5-di-O-toluoyl-2-deoxy-α-L-ribofuranose
2-Deoxy-3,5-di-O-p-toluoyl-α-L-ribofuranosyl Chloride
CAS Number
141846-57-3
PubChem SID
162260042
PubChem CID
46780614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D232870 external link Add to cart
PubChem 46780614 external link
Data Source Data ID Price
TRC
D232870 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.809634  LogD (pH = 7.4) 5.809634 
Log P 5.809634  Molar Refractivity 101.7142 cm3
Polarizability 39.64123 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
117-119°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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